(4R)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

C16H27N3O2S — CID 96573189

IUPAC(4R)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCc1[nH]cnc1CSCCN[C@@H]1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H27N3O2S/c1-13-15(19-12-18-13)11-22-9-5-17-14-2-6-21-16(10-14)3-7-20-8-4-16/h12,14,17H,2-11H2,1H3,(H,18,19)/t14-/m1/s1
InChIKeyCEGNGGFZHHUILN-CQSZACIVSA-N
MW325.48 g/mol
LogP2.27
Rot. Bonds6

About (4R)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine

(4R)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine (PubChem CID 96573189) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is (4R)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound Name(4R)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
PubChem CID96573189
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name(4R)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
SMILESCc1[nH]cnc1CSCCN[C@@H]1CCOC2(CCOCC2)C1
InChIInChI=1S/C16H27N3O2S/c1-13-15(19-12-18-13)11-22-9-5-17-14-2-6-21-16(10-14)3-7-20-8-4-16/h12,14,17H,2-11H2,1H3,(H,18,19)/t14-/m1/s1
InChIKeyCEGNGGFZHHUILN-CQSZACIVSA-N
XLogP2.27
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylsulfanylethyl)-2,6-dioxaspiro[4.5]decan-9-amine
CID 79904121
N-[(3-methyl-2-pyridinyl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79903039
N-[2-(3-methylphenyl)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79899591
N-(1,9-dioxaspiro[5.5]undecan-4-yl)-N',N'-diethylethane-1,2-diamine
CID 79898387
(4S)-N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96578908
N-(4-methoxybutyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79894953
N-(1,9-dioxaspiro[5.5]undecan-4-yl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 79901356
N-(2-thiophen-2-ylethyl)-1,9-dioxaspiro[5.5]undecan-4-amine
CID 70727079
(4R)-N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 96572091
methyl 3-(1,9-dioxaspiro[5.5]undecan-4-ylamino)propanoate
CID 79894913
N-[2-(2-methoxyethoxy)ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79895389
N-[(4,5-dimethylthiophen-2-yl)methyl]-1,9-dioxaspiro[5.5]undecan-4-amine
CID 79903616

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The IUPAC name of (4R)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine (CID 96573189) is (4R)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine.
What is the SMILES notation for (4R)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The canonical SMILES for (4R)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine is Cc1[nH]cnc1CSCCN[C@@H]1CCOC2(CCOCC2)C1.
What is the InChIKey of (4R)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
The InChIKey is CEGNGGFZHHUILN-CQSZACIVSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-13-15(19-12-18-13)11-22-9-5-17-14-2-6-21-16(10-14)3-7-20-8-4-16/h12,14,17H,2-11H2,1H3,(H,18,19)/t14-/m1/s1.
What are the key properties of (4R)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine?
(4R)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine has a molecular weight of 325.48 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]-1,9-dioxaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 96573189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).